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Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani

Leishmaniasis is one of the most neglected diseases with high morbidity and mortality rate. Severe side effects with existing drug and lack of proper vaccine encouraged us to design alternative models to combat the disease. We showed that PP1 of Leishmania donovani mediates immunomodulation in host...

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Autores principales: Qureshi, Rahila, Alaparthi, Malini Devi, Eligati, Prathyusha Sai, Hasan Razvi, Syed Rizwan, Walvekar, Komal Paresh, Afraa, Mohammad, Sagurthi, Someswar Rao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8573454/
https://www.ncbi.nlm.nih.gov/pubmed/34803271
http://dx.doi.org/10.6026/97320630016942
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author Qureshi, Rahila
Alaparthi, Malini Devi
Eligati, Prathyusha Sai
Hasan Razvi, Syed Rizwan
Walvekar, Komal Paresh
Afraa, Mohammad
Sagurthi, Someswar Rao
author_facet Qureshi, Rahila
Alaparthi, Malini Devi
Eligati, Prathyusha Sai
Hasan Razvi, Syed Rizwan
Walvekar, Komal Paresh
Afraa, Mohammad
Sagurthi, Someswar Rao
author_sort Qureshi, Rahila
collection PubMed
description Leishmaniasis is one of the most neglected diseases with high morbidity and mortality rate. Severe side effects with existing drug and lack of proper vaccine encouraged us to design alternative models to combat the disease. We showed that PP1 of Leishmania donovani mediates immunomodulation in host macrophages needed for parasite survival. Therefore, it is of interest to report the molecular docking analysis of 512 isoflavone derivatives with the phosphatase 1 protein from Leishmania donovani to highlight compound 362 (5-hydroxy-5-{9-[2-methoxy-2-(2-methylfuran-3-yl) ethyl]-1H, 3H, 4H, 10bH-pyrano[4,3-c]chromen-3-yl}pentanoic acid) having good binding features and acceptable ADMET properties for further consideration.
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spelling pubmed-85734542021-11-18 Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani Qureshi, Rahila Alaparthi, Malini Devi Eligati, Prathyusha Sai Hasan Razvi, Syed Rizwan Walvekar, Komal Paresh Afraa, Mohammad Sagurthi, Someswar Rao Bioinformation Research Article Leishmaniasis is one of the most neglected diseases with high morbidity and mortality rate. Severe side effects with existing drug and lack of proper vaccine encouraged us to design alternative models to combat the disease. We showed that PP1 of Leishmania donovani mediates immunomodulation in host macrophages needed for parasite survival. Therefore, it is of interest to report the molecular docking analysis of 512 isoflavone derivatives with the phosphatase 1 protein from Leishmania donovani to highlight compound 362 (5-hydroxy-5-{9-[2-methoxy-2-(2-methylfuran-3-yl) ethyl]-1H, 3H, 4H, 10bH-pyrano[4,3-c]chromen-3-yl}pentanoic acid) having good binding features and acceptable ADMET properties for further consideration. Biomedical Informatics 2020-11-30 /pmc/articles/PMC8573454/ /pubmed/34803271 http://dx.doi.org/10.6026/97320630016942 Text en © 2020 Biomedical Informatics https://creativecommons.org/licenses/by/3.0/This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
spellingShingle Research Article
Qureshi, Rahila
Alaparthi, Malini Devi
Eligati, Prathyusha Sai
Hasan Razvi, Syed Rizwan
Walvekar, Komal Paresh
Afraa, Mohammad
Sagurthi, Someswar Rao
Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani
title Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani
title_full Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani
title_fullStr Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani
title_full_unstemmed Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani
title_short Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani
title_sort molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from leishmania donovani
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8573454/
https://www.ncbi.nlm.nih.gov/pubmed/34803271
http://dx.doi.org/10.6026/97320630016942
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